DFT Calculations on Heterocyclacenes

descriptionPublicationkeyboard_double_arrow_right Article 12 Jan 2009 Germany English Publisher:American Chemical Society (ACS)Journal:Organic Letters, volume 11, pages 725-728 (issn: 1523-7060, eissn: 1523-7052,

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Authors: Kornmayer, Stefan C.; Esser, Birgit; Gleiter, Rolf;

doi: 10.1021/ol8028115

pmid: 19138125

DFT Calculations on Heterocyclacenes

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Abstract

Two different types of cyclacenes utilizing eight-membered or six-membered rings containing divalent sulfur and nitrogen atoms have been investigated by theoretical means with respect to their geometries and relative energies using DFT calculations. In all four cases, we predict thermodynamically stable macrocycles which are built from linear annelation of conjugated rings to a hoop shape.

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Germany

Related Organizations

Heidelberg University
Germany
University of Freiburg
Germany

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